[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

C26H23N3O4 — CID 16510878

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O4/c1-28(20-11-4-2-5-12-20)25(31)22-15-8-9-16-23(22)26(32)33-19-24(30)29(18-10-17-27)21-13-6-3-7-14-21/h2-9,11-16H,10,18-19H2,1H3
InChIKeyIBZDPLWAVOYDHC-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.07
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 16510878) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
PubChem CID16510878
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
SMILESCN(C(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O4/c1-28(20-11-4-2-5-12-20)25(31)22-15-8-9-16-23(22)26(32)33-19-24(30)29(18-10-17-27)21-13-6-3-7-14-21/h2-9,11-16H,10,18-19H2,1H3
InChIKeyIBZDPLWAVOYDHC-UHFFFAOYSA-N
XLogP4.07
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097193
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 2-[methyl(phenyl)sulfamoyl]benzoate
CID 16514793
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35987154
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985763
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3495124
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (CID 16510878) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
The InChIKey is IBZDPLWAVOYDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-28(20-11-4-2-5-12-20)25(31)22-15-8-9-16-23(22)26(32)33-19-24(30)29(18-10-17-27)21-13-6-3-7-14-21/h2-9,11-16H,10,18-19H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 441.49 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 16510878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).